Related papers: Non-universal equilibrium crystal shape results fr…
Fully three-dimensional, time-dependent, direct simulations of the non-ideal Navier-Stokes equations for a two-component fluid, shed light into the mechanism which inhibits droplet breakup in step emulsifiers below a critical threshold of…
Finding the stationary states of a free energy functional is an important problem in phase field crystal (PFC) models. Many efforts have been devoted for designing numerical schemes with energy dissipation and mass conservation properties.…
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…
We propose angle-resolved photoelectron spectroscopy of aerosol particles as an alternative way to determine the electron mean free path of low energy electrons in solid and liquid materials. The mean free path is obtained from fits of…
In numerical simulations of core-collapse supernova and binary neutron stars mergers, information about the energetics and composition of matter is implemented via external tables covering the huge ranges of thermodynamic conditions…
Interfacial energy plays an important role in equilibrium morphologies of nanosized microstructures of solid materials due to the high interface-to-volume ratio, and can no longer be neglected as it does in conventional mechanics analysis.…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
The thermodynamics of strongly anisotropic crystalline surfaces is analogous to that of a binary mixture exhibiting phase separation. On a metastable planar surface, formation of stable orientations requires a nucleation process, in which…
We describe electrophoresis of spherical dielectric particles in a uniformly aligned nematic medium with a negative dielectric anisotropy. A spherical particle that orients the liquid crystal (LC) perpendicularly to its surface moves under…
A finite-element algorithm for computing free-surface flows driven by arbitrary body forces is presented. The algorithm is primarily designed for the microfluidic parameter range where (i) the Reynolds number is small and (ii) force-driven…
The equation of state (EOS) of dense matter is an essential ingredient for numerical simulations of core-collapse supernovae and neutron star mergers. The properties of matter near and above nuclear saturation density are uncertain, which…
We study the effect of a constant electrical field applied on vicinal surfaces such as the Si$(111)$ surface. An electrical field parallel to the steps induces a meandering instability with a nonzero phase shift. Using the…
We investigate the nonlinear evolution of the Bales-Zangwill instability, responsible for the meandering of atomic steps on a growing vicinal surface. We develop an asymptotic method to derive, in the continuous limit, an evolution equation…
The critical point nuclei in Sm isotopes, which marks the first order phase transition between spherical U(5) and axially deformed shapes SU(3), have been investigated in the microscopic quadrupole constrained relativistic mean field (RMF)…
Variational and diffusion quantum Monte Carlo methods are employed to investigate the zero-temperature phase diagram of the three-dimensional homogeneous electron gas at very low density. Fermi fluid and body-centered cubic Wigner crystal…
We compute by numerical transfer-matrix methods the surface free energy $\tau(T),$ the surface stiffness coefficient $\kappa(T),$ and the single-step free energy $s(T)$ for Ising ferromagnets with $(\infty \times L)$ square-lattice and…
We use the swap Monte Carlo algorithm to analyse the glassy behaviour of sticky spheres in equilibrium conditions at densities where conventional simulations and experiments fail to reach equilibrium, beyond predicted phase transitions and…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced…
The temporal evolution of equilibrium fluctuations for surface steps of monoatomic height is analyzed studying one-dimensional solid-on-solid models. Using Monte Carlo simulations, fluctuations due to periphery-diffusion (PD) as well as due…